[2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone

C18H17N3O3S — CID 4114328

IUPAC[2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(CSC2=NCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H17N3O3S/c1-13-2-4-14(5-3-13)12-25-18-19-10-11-20(18)17(22)15-6-8-16(9-7-15)21(23)24/h2-9H,10-12H2,1H3
InChIKeyROOOAYIUBRCTTK-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.65
Rot. Bonds4

About [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone

[2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 4114328) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID4114328
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccc(CSC2=NCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H17N3O3S/c1-13-2-4-14(5-3-13)12-25-18-19-10-11-20(18)17(22)15-6-8-16(9-7-15)21(23)24/h2-9H,10-12H2,1H3
InChIKeyROOOAYIUBRCTTK-UHFFFAOYSA-N
XLogP3.65
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,4-Dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4093413
Acetamide, N-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2(3H)-thiazolylidene]-
CID 876358
4-nitro-N-phenyl-N-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)benzamide
CID 1205484
1-[2-[(4-Nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenylethanone
CID 3248024
[2-(4-Methylphenyl)-1,3-thiazolidin-3-yl](4-nitrophenyl)methanone
CID 3355389
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(p-tolyl)methanone
CID 4191733
naphthalen-1-yl(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 4446740
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(o-tolyl)methanone
CID 4606081
Cyclohexyl-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4644483
(3,5-Dimethylphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4687699
(2-((4-nitrobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(m-tolyl)methanone
CID 5175239
(2-(4-(Dimethylamino)phenyl)thiazolidin-3-yl)(4-nitrophenyl)methanone
CID 12005925

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone (CID 4114328) is [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone is Cc1ccc(CSC2=NCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is ROOOAYIUBRCTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-13-2-4-14(5-3-13)12-25-18-19-10-11-20(18)17(22)15-6-8-16(9-7-15)21(23)24/h2-9H,10-12H2,1H3.
What are the key properties of [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone?
[2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 355.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 4114328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).